On Jun 3, 2004, at 3:13 AM, Gustavo Mercier wrote:

> I am interesting in fitting atom centered charges to molecular
> electrostatic potentials generated with ADF (Amsterdam Density
> Functional Theory Package 2004/3).
>  
> Is any one aware of a similar interface for ADF? I am unable to find
> any in the web, except for the Molden option listed above.

I had such an utility in my private developer version of ADF back in
the 90s, but due to all
the disadvantages related to electrostatic potential derived charges,
and because there is a
better way, we developed a new charge analysis that takes full account
of ADF features.

This so-called Multipole Derived Charge (MDC) analysis is readily
available, and present in the
ADF output already (look for "M U L T I P O L E D E R I V E D C H A
R G E"). The method
is reported in a paper in J. Comput. Chem. 22 (2001) 79-88, and in my
PhD-thesis I have a
chapter (chapter 4.3; PDF files can be found at
http://www.few.vu.nl/~swart ) where I compare
several charge analyses for chemical concepts like molecular
recognition, electron withdrawing
or donating effects. The MDC analysis performs well on all accounts.

––––––––––––––––––––––––––––––––––––––––––––
dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-(0)20-4447619
Fax +31-(0)20-4447629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
––––––––––––––––––––––––––––––––––––––––––––
Received on 2004-06-17 15:40:49